59247844
  -OEChem-04262416493D

 23 23  0     0  0  0  0  0  0999 V2000
    4.7502   -1.0193    0.7255 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234   -1.0508    0.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -1.0944   -1.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    0.5712    0.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913    1.5346   -0.7018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262    1.4533   -0.5516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682    0.5457    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -0.5624   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    0.6902    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044    0.0645    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967   -0.6927   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093    0.2575    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751   -0.6975   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467    0.3353    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315    1.5027    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   -1.5164   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -0.3607   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -0.6629    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747    1.1936    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706   -0.1949    1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555   -1.4853   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    0.2429   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508   -1.6615   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59247844

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
128
95
27
25
65
122
5
117
23
32
21
96
77
114
14
126
37
7
42
64
83
105
85
123
48
70
4
11
104
90
59
71
89
74
93
100
38
34
40
91
106
51
29
118
6
52
56
94
68
41
99
60
18
49
72
22
33
75
31
46
73
66
120
50
36
20
112
58
2
88
30
87
111
45
102
10
101
17
16
57
24
53
80
35
116
26
61
39
84
119
19
47
9
108
62
13
92
8
43
76
12
98
28
124
82
78
44
97
15
86
63
54
3
107
109
69
129
113
121
125
81
55
103
127
110
67
115
79

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.34
10 -0.3
11 0.34
12 0.32
13 0.66
18 0.15
2 -0.65
23 0.5
3 -0.57
4 0.31
5 -0.23
6 -0.42
7 0.18
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 2 3 13 anion
5 4 5 6 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03880CE400000001

> <PUBCHEM_MMFF94_ENERGY>
6.0173

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9367344851429313594
10465860 250 16988846072762136307
11543360 7 14490480819360695002
11769659 78 18131348639338226477
12032990 46 18187932819376552945
12251169 10 14979955882380583248
124424 183 16630527315324333673
13675066 3 15698002899225063704
13690532 89 18334579061491699907
14123260 362 8142082100043124638
14911166 2 17240485831412385761
17834072 8 18335132078040249637
18186145 218 15936415558594355260
200 152 17821727217656119446
20112054 13 12103852258579962979
20300324 65 13334741249483173623
20645476 183 14851890291373704496
20653085 51 12613050399944294868
20671657 53 18040719181574306340
20828058 44 17846781771875078498
21119208 17 15068343419114795538
21293036 1 16877946061319441800
22485316 2 18342457002549478690
23402539 116 17895192156649934348
4028521 119 11314300668114355655
76465 3 18334570205833696466
83771 10 18413109459107650820

> <PUBCHEM_SHAPE_MULTIPOLES>
233.58
8.35
1.29
0.96
3.23
0.12
-0.01
-4.85
0.35
-0.23
-0.26
-0.03
-0.01
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
466.535

> <PUBCHEM_SHAPE_VOLUME>
138.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$